52950422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 17 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 18 19 19 19 20 21 21 22 22 23 24 24 25 26 26 27 27 28 29 29 29 30 30 31 31 33 33 34 34 36 36 36 37 37 37 39 39 39 35 14 29 17 23 10 36 32 37 12 38 32 38 11 26 28 16 32 23 20 38 39 68 18 19 20 16 17 21 22 40 41 42 43 44 45 46 47 49 24 48 25 50 27 25 51 52 30 31 28 53 54 55 56 57 33 58 34 59 35 60 35 61 62 63 64 65 66 67 69 70 71 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 12 -1 6 20 14 49 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 0 3.0488 6.4268 8.1588 9.8909 6.513 10.7569 7.379 3.9781 9.0249 4.6472 5.6469 8.245 3.9149 8.1588 9.0249 7.2928 3.4149 4.4149 4.7809 8.1588 9.8909 5.5608 9.0249 9.8909 2.9836 5.4562 4.4781 2.1828 2.3958 2.5768 9.8909 1.4013 1.5823 0.9945 8.1588 10.7569 7.379 9.111 7.6913 6.8943 3.9518 3.1049 2.8779 3.8779 4.7249 4.9518 7.6219 4.7809 10.4278 9.0249 10.4278 5.917 4.2259 2.4928 1.6459 1.8728 2.648 2.9413 1.0368 1.3301 8.7788 8.1588 7.5388 11.0669 11.2939 10.4469 8.245 8.801 9.648 9.421 2.5383 9.0599 2.12 4.12 5.12 10.0599 3.62 8.5599 2.9564 3.62 2.2133 9.5599 10.0599 9.5599 2.12 2.62 2.62 10.4259 8.6939 10.0599 1.12 2.12 2.62 0.62 1.12 2.8519 3.6145 3.8224 9.5599 3.6609 1.9383 4.12 3.5564 1.8338 2.6428 5.12 5.62 9.5599 9.5599 3.095 3.095 10.7359 10.9629 10.1159 8.3839 8.1569 9.0039 0.81 10.6799 2.43 0 0.81 4.0294 4.3888 10.0968 9.8699 9.023 4.2273 1.4367 4.058 1.2674 5.12 5.74 5.12 5.0831 5.93 6.1569 10.6799 9.023 9.2499 10.0968 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 15 15 16 21 22 23 24 26 26 27 30 31 33 34 11 28 23 16 21 22 24 25 27 25 30 31 28 33 34 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 656 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB80044000000000000000000000000016000000030600000000000000001D000001E061C0000000C0AE1DA26BECC92D80408AA0234675C00920C2031A7103898A03E6E990C26E2C5F3D98EBC28E6CE09C8E80790C0200E00004000000200000000800000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxy-carbamate;[(E)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[1-(4-chlorophenyl)-3-pyrazolyl]oxymethyl]phenyl]-N-methoxycarbamic acid methyl ester;N-methylcarbamic acid [(E)-[2-methyl-2-(methylthio)propylidene]amino] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl <I>N</I>-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-<I>N</I>-methoxycarbamate;[(<I>E</I>)-(2-methyl-2-methylsulfanylpropylidene)amino] <I>N</I>-methylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxy-carbamate;[(E)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxy-carbamic acid methyl ester;N-methylcarbamic acid [(E)-[2-methyl-2-(methylthio)propylidene]amino] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18ClN3O4.C7H14N2O2S/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16;1-7(2,12-4)5-9-11-6(10)8-3/h3-12H,13H2,1-2H3;5H,1-4H3,(H,8,10)/b;9-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TVMASQZKDUGMSG-DTDKZNDQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.1761826 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H32ClN5O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C=NOC(=O)NC)SC.COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(/C=N/OC(=O)NC)SC.COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 142 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.1761826 39 0 0 0 1 1 0 0 2 -1